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ASINEX-ZINC00030113

 MMsINC code: MMs00060104
Type: Ionized
Formula: C18H19Cl2N2O+
SMILES:   Clc1ccc(Cl)cc1C(=O)N1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C18H18Cl2N2O/c19-15-6-7-17(20)16(12-15)18(23)22-10-8-21(9-11-22)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.269 g/mol  logS: -4.68384  SlogP: 2.8007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086997  Sterimol/B1: 3.23775  Sterimol/B2: 3.67632  Sterimol/B3: 4.05753
  Sterimol/B4: 4.40959  Sterimol/L: 17.7014 
 
 Surface and Volume Properties
  Accessible surface: 584.674  Positive charged surface: 312.792  Negative charged surface: 271.883  Volume: 326.125
  Hydrophobic surface: 535.13  Hydrophilic surface: 49.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00060103
ASINEX-ZINC00030113